Intermolecular change transfer in a coumarin – Aliphatic amines system: Influence of solvent and bridging unit on electronic properties

Authors

  • S.Bakkialakshmi Department of Physics, Annamalai University, Annamalainagar, Tamilnadu, India-608 002.
  • M. Shakthia Christ Institute of Technology, Pondicherry
  • K.B. Renuka Devi Rajiv Gandhi College of Engineeringand Technology, Pondicherry

Keywords:

Coumarin, Density functional theory, Aliphatic amines, Mulliken atomic charges

Abstract

Intermolecular electron transfer interaction between coumrin dyes (v/c) and aromatic amines, n-butyl amine (NBA) and Triethyl anine (TEA), has been investigated in three different solvents water, DMF and DMSO.  The excited state intramolecular proton transfer (ESIPT) process of coumarin was fully rationalized by DFT/TDDFT calculations with optimization of the ground state (so) and exited state (S1) geometries.  The molecular Electrostatic potential (MEP) map indicates the probable sites for electrophilic and nucleophilic reactive sites which interact with either solvent or quenchers (NBA and TEA).  Electronic properties were derived from ground state DFT calculation. Mulliken atomic charges of coumarin with NBA and TEA in three different solvents have also been calculated.

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Published

2017-08-03
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S.Bakkialakshmi, M. Shakthia, and K.B. Renuka Devi. “Intermolecular Change Transfer in a Coumarin – Aliphatic Amines System: Influence of Solvent and Bridging Unit on Electronic Properties”. International Journal of Pharmaceutics and Drug Analysis, Aug. 2017, pp. 295-09, https://ijpda.com/index.php/journal/article/view/300.

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